5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one

C22H27ClN4O4S — CID 169030989

IUPAC5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one
SMILES[2H]C([2H])([2H])N1C(=O)C2(CCN(CCOc3cnc(C(C)S(C)(=O)=O)nc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C22H27ClN4O4S/c1-15(32(3,29)30)20-24-13-17(14-25-20)31-11-10-27-8-6-22(7-9-27)18-12-16(23)4-5-19(18)26(2)21(22)28/h4-5,12-15H,6-11H2,1-3H3/i2D3
InChIKeyRSFWMLVGFTWSOI-BMSJAHLVSA-N
MW482.02 g/mol
LogP2.62
Rot. Bonds7

About 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one

5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 169030989) has the molecular formula C22H27ClN4O4S and a molecular weight of 482.02 g/mol. Its IUPAC name is 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID169030989
Molecular FormulaC22H27ClN4O4S
Molecular Weight482.02 g/mol
Exact Mass481.16
IUPAC Name5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one
SMILES[2H]C([2H])([2H])N1C(=O)C2(CCN(CCOc3cnc(C(C)S(C)(=O)=O)nc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C22H27ClN4O4S/c1-15(32(3,29)30)20-24-13-17(14-25-20)31-11-10-27-8-6-22(7-9-27)18-12-16(23)4-5-19(18)26(2)21(22)28/h4-5,12-15H,6-11H2,1-3H3/i2D3
InChIKeyRSFWMLVGFTWSOI-BMSJAHLVSA-N
XLogP2.62
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.02
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-1'-[2-[2-(1-ethylcyclopropyl)pyrimidin-5-yl]oxyethyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
CID 170118897
5-chloro-1-methyl-1'-[2-[4-(1-propan-2-ylsulfonylcyclobutyl)phenoxy]ethyl]spiro[indole-3,4'-piperidine]-2-one
CID 170118896
CID 174102059
CID 174102059
5-chloro-1'-[2-(4-methylsulfonylphenoxy)ethyl]-1-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
CID 168997743
5-chloro-1'-[2-[2-(2-methylsulfonylbut-3-en-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 170064712
5-chloro-1'-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168996371
5-amino-1'-[2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 170069560
5-chloro-1'-[2-[3,5-difluoro-4-(1-fluoroethyl)phenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997815
5-chloro-1'-[2-[2-(2-hydroxyethyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997807
5-chloro-1'-[2-[(1-methyl-2-methylidene-3,4-dihydroquinolin-6-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 170118776
5-chloro-1'-[2-[2-(3-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168996612
5-chloro-1'-[2-[3-(difluoromethyl)-4-methylsulfonylphenoxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997251

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one (CID 169030989) is 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one is [2H]C([2H])([2H])N1C(=O)C2(CCN(CCOc3cnc(C(C)S(C)(=O)=O)nc3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is RSFWMLVGFTWSOI-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-15(32(3,29)30)20-24-13-17(14-25-20)31-11-10-27-8-6-22(7-9-27)18-12-16(23)4-5-19(18)26(2)21(22)28/h4-5,12-15H,6-11H2,1-3H3/i2D3.
What are the key properties of 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one?
5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 482.02 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[2-[2-(1-methylsulfonylethyl)pyrimidin-5-yl]oxyethyl]-1-(trideuteriomethyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 169030989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).